[4-[3-[3-[3-(4-benzoylphenoxy)propyl]-1-bicyclo[1.1.1]pentanyl]propoxy]phenyl]-phenylmethanone

C37H36O4 — CID 5250881

IUPAC[4-[3-[3-[3-(4-benzoylphenoxy)propyl]-1-bicyclo[1.1.1]pentanyl]propoxy]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(OCCCC23CC(CCCOc4ccc(C(=O)c5ccccc5)cc4)(C2)C3)cc1
InChIInChI=1S/C37H36O4/c38-34(28-9-3-1-4-10-28)30-13-17-32(18-14-30)40-23-7-21-36-25-37(26-36,27-36)22-8-24-41-33-19-15-31(16-20-33)35(39)29-11-5-2-6-12-29/h1-6,9-20H,7-8,21-27H2
InChIKeyXCRFXIYDWOWEDD-UHFFFAOYSA-N
MW544.69 g/mol
LogP8.34
Rot. Bonds14

About [4-[3-[3-[3-(4-benzoylphenoxy)propyl]-1-bicyclo[1.1.1]pentanyl]propoxy]phenyl]-phenylmethanone

[4-[3-[3-[3-(4-benzoylphenoxy)propyl]-1-bicyclo[1.1.1]pentanyl]propoxy]phenyl]-phenylmethanone (PubChem CID 5250881) has the molecular formula C37H36O4 and a molecular weight of 544.69 g/mol. Its IUPAC name is [4-[3-[3-[3-(4-benzoylphenoxy)propyl]-1-bicyclo[1.1.1]pentanyl]propoxy]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[3-[3-[3-(4-benzoylphenoxy)propyl]-1-bicyclo[1.1.1]pentanyl]propoxy]phenyl]-phenylmethanone
PubChem CID5250881
Molecular FormulaC37H36O4
Molecular Weight544.69 g/mol
Exact Mass544.26
IUPAC Name[4-[3-[3-[3-(4-benzoylphenoxy)propyl]-1-bicyclo[1.1.1]pentanyl]propoxy]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(OCCCC23CC(CCCOc4ccc(C(=O)c5ccccc5)cc4)(C2)C3)cc1
InChIInChI=1S/C37H36O4/c38-34(28-9-3-1-4-10-28)30-13-17-32(18-14-30)40-23-7-21-36-25-37(26-36,27-36)22-8-24-41-33-19-15-31(16-20-33)35(39)29-11-5-2-6-12-29/h1-6,9-20H,7-8,21-27H2
InChIKeyXCRFXIYDWOWEDD-UHFFFAOYSA-N
XLogP8.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.69
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756
[4-[2-(4-bromophenoxy)ethoxy]phenyl]-phenylmethanone
CID 7717760
[4-(2-aminooxyethoxy)phenyl]-phenylmethanone
CID 122389379
3-(4-benzoylphenoxy)propane-1-sulfonate
CID 22616688
[4-[9-(dimethylamino)nonoxy]phenyl]-phenylmethanone
CID 19760990
[4-[3-(2-chlorophenoxy)propoxy]phenyl]-phenylmethanone
CID 141062462
12-(4-benzoylphenoxy)dodecylphosphonic acid
CID 86002204
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;molybdenum
CID 159586330
[4-(12-anilinododecoxy)phenyl]-phenylmethanone
CID 15398969
1-[4-[3-(4-benzoylphenoxy)propyl]piperazin-1-yl]ethanone
CID 59372963
[4-[(4S)-4-amino-5-sulfanylpentoxy]phenyl]-phenylmethanone
CID 87877068
11-(4-benzoylphenoxy)undecyl 2-bromo-2-methylpropanoate
CID 153483732

Frequently Asked Questions

What is the IUPAC name of [4-[3-[3-[3-(4-benzoylphenoxy)propyl]-1-bicyclo[1.1.1]pentanyl]propoxy]phenyl]-phenylmethanone?
The IUPAC name of [4-[3-[3-[3-(4-benzoylphenoxy)propyl]-1-bicyclo[1.1.1]pentanyl]propoxy]phenyl]-phenylmethanone (CID 5250881) is [4-[3-[3-[3-(4-benzoylphenoxy)propyl]-1-bicyclo[1.1.1]pentanyl]propoxy]phenyl]-phenylmethanone.
What is the SMILES notation for [4-[3-[3-[3-(4-benzoylphenoxy)propyl]-1-bicyclo[1.1.1]pentanyl]propoxy]phenyl]-phenylmethanone?
The canonical SMILES for [4-[3-[3-[3-(4-benzoylphenoxy)propyl]-1-bicyclo[1.1.1]pentanyl]propoxy]phenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(OCCCC23CC(CCCOc4ccc(C(=O)c5ccccc5)cc4)(C2)C3)cc1.
What is the InChIKey of [4-[3-[3-[3-(4-benzoylphenoxy)propyl]-1-bicyclo[1.1.1]pentanyl]propoxy]phenyl]-phenylmethanone?
The InChIKey is XCRFXIYDWOWEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36O4/c38-34(28-9-3-1-4-10-28)30-13-17-32(18-14-30)40-23-7-21-36-25-37(26-36,27-36)22-8-24-41-33-19-15-31(16-20-33)35(39)29-11-5-2-6-12-29/h1-6,9-20H,7-8,21-27H2.
What are the key properties of [4-[3-[3-[3-(4-benzoylphenoxy)propyl]-1-bicyclo[1.1.1]pentanyl]propoxy]phenyl]-phenylmethanone?
[4-[3-[3-[3-(4-benzoylphenoxy)propyl]-1-bicyclo[1.1.1]pentanyl]propoxy]phenyl]-phenylmethanone has a molecular weight of 544.69 g/mol, XLogP of 8.34, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[3-[3-(4-benzoylphenoxy)propyl]-1-bicyclo[1.1.1]pentanyl]propoxy]phenyl]-phenylmethanone is sourced from PubChem (CID 5250881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).